› 5thn

X-ray diffraction
1.33Å resolution

Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2

Released:
DOI: 10.2210/pdb5thn/pdb
PDB entry 5thn coloured by chain, front view.
PDB entry 5thn coloured by chain, side view.
PDB entry 5thn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Effect of donor atom identity on metal-binding pharmacophore coordination.
Dick BL, Patel A, McCammon JA, Cohen SM
J Biol Inorg Chem 22 605-613 (2017)
PMID: 28389830

Function and Biology Details

Reactions catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Urea = cyanamide + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
Chain: A
Length: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

5 bound ligands:
Ligand ZN 1 x ZN
Ligand MBO 1 x MBO
Ligand CIT 1 x CIT
Ligand GOL 1 x GOL
Ligand 7CZ 1 x 7CZ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P21
Unit cell:
a: 41.982Å b: 41.108Å c: 71.67Å
α: 90° β: 104.23° γ: 90°
R-values:
R R work R free
0.177 0.176 0.206
Expression system: Escherichia coli

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Citations

1 review citation

Anti-obesity carbonic anhydrase inhibitors: challenges and opportunities.
Supuran CT. (2022)
2 other articles